ChemSpider 2D Image | (2S,3R,4R,5R)-5-(2-Amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-[(1S)-1-(phosphonooxy)ethyl]tetrahydro-3-furanyl aminoacetate | C13H19N6O9P

(2S,3R,4R,5R)-5-(2-Amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-[(1S)-1-(phosphonooxy)ethyl]tetrahydro-3-furanyl aminoacetate

  • Molecular FormulaC13H19N6O9P
  • Average mass434.298 Da
  • Monoisotopic mass434.095123 Da
  • ChemSpider ID25995820
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3R,4R,5R)-5-(2-Amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-[(1S)-1-(phosphonooxy)ethyl]tetrahydro-3-furanyl aminoacetate [ACD/IUPAC Name]
(2S,3R,4R,5R)-5-(2-Amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-[(1S)-1-(phosphonooxy)ethyl]tetrahydro-3-furanyl-aminoacetat [German] [ACD/IUPAC Name]
Aminoacétate de (2S,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-[(1S)-1-(phosphonooxy)éthyl]tétrahydro-3-furanyle [French] [ACD/IUPAC Name]
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-(1-phosphonooxyethyl)oxolan-3-yl] 2-aminoacetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.2±0.1 g/cm3
Boiling Point: 837.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.6±3.0 kJ/mol
Flash Point: 460.4±37.1 °C
Index of Refraction: 1.843
Molar Refractivity: 87.7±0.5 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.58
ACD/LogD (pH 5.5): -4.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 244 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 121.8±7.0 dyne/cm
Molar Volume: 197.4±7.0 cm3

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